tert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate

C16H34N4O2 — CID 111827331

IUPACtert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
SMILESCCN/C(=N\CC(NC(=O)OC(C)(C)C)C(C)C)NC(C)C
InChIInChI=1S/C16H34N4O2/c1-9-17-14(19-12(4)5)18-10-13(11(2)3)20-15(21)22-16(6,7)8/h11-13H,9-10H2,1-8H3,(H,20,21)(H2,17,18,19)
InChIKeyDCZNHPZRLMHESV-UHFFFAOYSA-N
MW314.47 g/mol
LogP2.50
Rot. Bonds6

About tert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate

tert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate (PubChem CID 111827331) has the molecular formula C16H34N4O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is tert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
PubChem CID111827331
Molecular FormulaC16H34N4O2
Molecular Weight314.47 g/mol
Exact Mass314.27
IUPAC Nametert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
SMILESCCN/C(=N\CC(NC(=O)OC(C)(C)C)C(C)C)NC(C)C
InChIInChI=1S/C16H34N4O2/c1-9-17-14(19-12(4)5)18-10-13(11(2)3)20-15(21)22-16(6,7)8/h11-13H,9-10H2,1-8H3,(H,20,21)(H2,17,18,19)
InChIKeyDCZNHPZRLMHESV-UHFFFAOYSA-N
XLogP2.50
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
CID 109472659
tert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
CID 111830847
tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111828420
tert-butyl N-[1-[[amino-(tert-butylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
CID 111812782
tert-butyl N-[(2S)-3-methyl-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]selanylbutan-2-yl]carbamate
CID 102155878
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
tert-butyl N-(1,1,1-trifluoro-4-methylpentan-3-yl)carbamate
CID 58898105
tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109413184
tert-butyl N-[(2S)-1-iodo-3-methylbutan-2-yl]carbamate
CID 11141505
tert-butyl N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]diselanyl]butan-2-yl]carbamate
CID 139264879
tert-butyl N-[(2R)-3-methyl-1-sulfanylbutan-2-yl]carbamate
CID 87477260
tert-butyl N-[2-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111891859

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate (CID 111827331) is tert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate is CCN/C(=N\CC(NC(=O)OC(C)(C)C)C(C)C)NC(C)C.
What is the InChIKey of tert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate?
The InChIKey is DCZNHPZRLMHESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2/c1-9-17-14(19-12(4)5)18-10-13(11(2)3)20-15(21)22-16(6,7)8/h11-13H,9-10H2,1-8H3,(H,20,21)(H2,17,18,19).
What are the key properties of tert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate?
tert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate has a molecular weight of 314.47 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 111827331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).